Download Simmate

You can install Simmate to host your own server and access advanced features

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1204629

Entry Data

Table mix-ins: ['Structure', 'Thermodynamics'] Extra columns: ['energy_uncorrected', 'band_gap', 'is_gap_direct', 'is_magnetic', 'total_magnetization', 'is_theoretical']

Base Information:

  • Database Entry ID: mp-1204629
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 352
  • Number of elements: 5
  • Element list: ['P', 'H', 'C', 'N', 'Cl']
  • Chemical System: C-Cl-H-N-P
  • Density: 1.0199856029172383
  • Atomic Density: 0.08986567820648259
  • Unit Cell Volume: 3916.9570299265597
  • Molar Volume: 6.701268916218544
  • Full Formula: P16 H216 C80 N32 Cl8
  • Reduced Formula: P2H27C10N4Cl
  • Formula Anonymous: AB2C4D10E27
  • Spacegroup Number: 61
  • Spacegroup Symbol: Pbca
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -1904.77709054
  • Final energy per atom: -5.411298552670455
  • Energy above hull: None
  • Is thermodynamically stable?: None
  • Decomposes to: None
  • Formation energy None
  • Formation energy per atom: None
Note: stabilities and hull energies are updated on a running schedule, so newer materials may have these fields blank.